Task 38602978

Name BACE_A31_A06_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND8593_0
Workunit 31557304
Created 10 Apr 2026, 10:06:08 UTC
Sent 10 Apr 2026, 10:06:11 UTC
Report deadline 15 Apr 2026, 10:06:11 UTC
Received 10 Apr 2026, 12:29:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 20 min 4 sec
CPU time 2 hours 6 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.25 MB
Peak swap size 13.27 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
12:09:20 (8848): wrapper (7.9.26016): starting
12:09:20 (8848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A06_0.pdb
QB_A31_A06_0.xml
QB_A31_A06.inpcrd
QB_A31_A06_input.yaml
QB_A31_A06.pdb
QB_A31_A06.prmtop
QB_A31_A06_sys.xml
run.bat
run.sh
12:09:21 (8848): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:09:21 (8848): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:28:54 (8848): C:/Windows/system32/cmd.exe exited; CPU time 7614.359375
14:28:54 (8848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 139759673 bytes.
Dumping objects ->
{3835629} normal block at 0x0000028564C370F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x0000028564C37080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000028564C37470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x0000028564C376A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000028564C37400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000002856698BB70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002856699F3C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835540} normal block at 0x0000028564C2E890, 8 bytes long.
 Data: <  &#186;d&#133;   > 00 00 BA 64 85 02 00 00 
{3834716} normal block at 0x000002856699FE10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000028564C2EE80, 8 bytes long.
 Data: <pX&#158;f&#133;   > 70 58 9E 66 85 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028564C23380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028564C20F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000028564C36A80, 16 bytes long.
 Data: <H &#195;d&#133;           > 48 18 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028564C36DF0, 16 bytes long.
 Data: <  &#195;d&#133;           > 20 18 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028564C31CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000028564C363A0, 16 bytes long.
 Data: <&#248; &#195;d&#133;           > F8 17 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028564C361C0, 16 bytes long.
 Data: <&#208; &#195;d&#133;           > D0 17 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028564C36BC0, 16 bytes long.
 Data: <&#168; &#195;d&#133;           > A8 17 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028564C36350, 16 bytes long.
 Data: <  &#195;d&#133;           > 80 17 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028564C374E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000028564C362B0, 16 bytes long.
 Data: <&#216;<&#194;d&#133;           > D8 3C C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028564C31C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000028564C36210, 16 bytes long.
 Data: <&#176;<&#194;d&#133;           > B0 3C C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028564C36A30, 16 bytes long.
 Data: < <&#194;d&#133;           > 88 3C C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028564C36C10, 16 bytes long.
 Data: <`<&#194;d&#133;           > 60 3C C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028564C36B20, 16 bytes long.
 Data: <8<&#194;d&#133;           > 38 3C C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028564C35FE0, 16 bytes long.
 Data: < <&#194;d&#133;           > 10 3C C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028564C36710, 16 bytes long.
 Data: <&#232;;&#194;d&#133;           > E8 3B C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028564C31A40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000028564C36080, 16 bytes long.
 Data: <&#192;;&#194;d&#133;           > C0 3B C2 64 85 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028564C23BC0, 320 bytes long.
 Data: < `&#195;d&#133;   @ &#195;d&#133;   > 80 60 C3 64 85 02 00 00 40 1A C3 64 85 02 00 00 
{273} normal block at 0x0000028564C366C0, 16 bytes long.
 Data: <` &#195;d&#133;           > 60 17 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028564C36DA0, 16 bytes long.
 Data: <8 &#195;d&#133;           > 38 17 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028564C322E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000028564C36D50, 16 bytes long.
 Data: <  &#195;d&#133;           > 10 17 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028564C32220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000028564C36620, 16 bytes long.
 Data: <X &#195;d&#133;           > 58 16 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028564C369E0, 16 bytes long.
 Data: <0 &#195;d&#133;           > 30 16 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028564C36170, 16 bytes long.
 Data: <  &#195;d&#133;           > 08 16 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028564C36260, 16 bytes long.
 Data: <&#224; &#195;d&#133;           > E0 15 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028564C367B0, 16 bytes long.
 Data: <&#184; &#195;d&#133;           > B8 15 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028564C365D0, 16 bytes long.
 Data: <  &#195;d&#133;           > 90 15 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028564C36300, 16 bytes long.
 Data: <@ &#195;d&#133;           > 40 19 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028564C31940, 40 bytes long.
 Data: < c&#195;d&#133;   p&#187; f&#133;   > 00 63 C3 64 85 02 00 00 70 BB 98 66 85 02 00 00 
{259} normal block at 0x0000028564C36990, 16 bytes long.
 Data: <p &#195;d&#133;           > 70 15 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028564C36C60, 16 bytes long.
 Data: <H &#195;d&#133;           > 48 15 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028564C321C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000028564C36120, 16 bytes long.
 Data: <  &#195;d&#133;           > 20 15 C3 64 85 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028564C31520, 992 bytes long.
 Data: < a&#195;d&#133;   &#192;!&#195;d&#133;   > 20 61 C3 64 85 02 00 00 C0 21 C3 64 85 02 00 00 
{91} normal block at 0x0000028564C328E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000028564C2E7A0, 16 bytes long.
 Data: <&#176;&#217;&#193;d&#133;           > B0 D9 C1 64 85 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028564C1D9B0, 40 bytes long.
 Data: <&#160;&#231;&#194;d&#133;   &#224;(&#195;d&#133;   > A0 E7 C2 64 85 02 00 00 E0 28 C3 64 85 02 00 00 
{68} normal block at 0x0000028564C2E610, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028564C2E980, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028564C2ECF0, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028564C2E930, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028564C2EC50, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028564C2ED90, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028564C2F240, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028564C2E8E0, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028564C2E430, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028564C2ECA0, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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